4L6S

PARP complexed with benzo[1,4]oxazin-3-one inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Poly [ADP-ribose] polymerase 1	polymer	353	39495.2	2	UniProt (P09874) Pfam (PF02877) Pfam (PF00644)	Homo sapiens (human)	PARP-1, ADP-ribosyltransferase diphtheria toxin-like 1, ARTD1, NAD(+) ADP-ribosyltransferase 1, ADPRT 1, Poly[ADP-ribose] synthase 1
2	C, D (A, B)	(2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one	non-polymer		368.9	2	Chemie (1WQ)
3	E, F (A, B)	water	water		18.0	297	Chemie (HOH)

Sequence modifications

A, B: 662 - 1011 (UniProt: P09874)

PDB	External Database	Details
Gly 659	-	expression tag
His 660	-	expression tag
Met 661	-	expression tag
Ala 762	Val 762	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	78990.4
Non-Polymers*	Number of molecules	2
	Total formula weight	737.7
All*	Total formula weight	79728.1

*Water molecules are not included.